BioLiP

PDB

BioLiP

PDB CCD ID:

4OE

Number of entries in BioLiP:

Chemical formula:

C16 H9 F5 N2

InChI:

InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)

InChIKey:

MQERCRUBCCKCNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F
CACTVS 3.385	Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F

Name:

5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole

ZINC:

ZINC000000027354

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).